LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4288775 5.4288775 5.4288775 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.288775 54.288775 54.288775) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160003.734725217 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36724.214 -36724.214 -37027.317 -37027.317 293.15 293.15 160003.73 160003.73 2023.3843 2023.3843 1000 -36393.166 -36393.166 -36708.063 -36708.063 304.55633 304.55633 160801.53 160801.53 872.88706 872.88706 Loop time of 68.3437 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.984 hours/ns, 14.632 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.598 | 67.598 | 67.598 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059856 | 0.059856 | 0.059856 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.61464 | 0.61464 | 0.61464 | 0.0 | 0.90 Other | | 0.07076 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36393.166 -36393.166 -36708.063 -36708.063 304.55633 304.55633 160801.53 160801.53 872.88706 872.88706 2000 -36425.065 -36425.065 -36728.911 -36728.911 293.86879 293.86879 160809.79 160809.79 654.2549 654.2549 Loop time of 63.9162 on 1 procs for 1000 steps with 8000 atoms Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.186 | 63.186 | 63.186 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.16 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.57796 | 0.57796 | 0.57796 | 0.0 | 0.90 Other | | 0.05085 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36425.065 -36425.065 -36728.911 -36728.911 293.86879 293.86879 160809.79 160809.79 654.2549 654.2549 3000 -36411.191 -36411.191 -36715.56 -36715.56 294.37505 294.37505 160847.83 160847.83 524.65429 524.65429 Loop time of 62.1467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.390 ns/day, 17.263 hours/ns, 16.091 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.334 | 61.334 | 61.334 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049123 | 0.049123 | 0.049123 | 0.0 | 0.08 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.71281 | 0.71281 | 0.71281 | 0.0 | 1.15 Other | | 0.05068 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36411.191 -36411.191 -36715.56 -36715.56 294.37505 294.37505 160847.83 160847.83 524.65429 524.65429 4000 -36418.398 -36418.398 -36723.408 -36723.408 294.99452 294.99452 160871.62 160871.62 194.5681 194.5681 Loop time of 63.421 on 1 procs for 1000 steps with 8000 atoms Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.517 | 62.517 | 62.517 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079079 | 0.079079 | 0.079079 | 0.0 | 0.12 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.66397 | 0.66397 | 0.66397 | 0.0 | 1.05 Other | | 0.1606 | | | 0.25 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36418.398 -36418.398 -36723.408 -367701.507 314.16525 314.16525 160985.33 160985.33 -43.89159 -43.89159 5000 -36375.119 -36375.119 -36693.714 -36693.714 308.13242 308.13242 161049.82 161049.82 -391.51742 -391.51742 Loop time of 63.0713 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.520 hours/ns, 15.855 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.334 | 62.334 | 62.334 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068349 | 0.068349 | 0.068349 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.63825 | 0.63825 | 0.63825 | 0.0 | 1.01 Other | | 0.03049 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.110183162818, Press = 31.2356362064088 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36375.119 -36375.119 -36693.714 -36693.714 308.13242 308.13242 161049.82 161049.82 -391.51742 -391.51742 6000 -36370.036 -36370.036 -36686.723 -36686.723 306.28795 306.28795 161067.42 161067.42 -672.5102 -672.5102 Loop time of 61.5519 on 1 procs for 1000 steps with 8000 atoms Performance: 1.404 ns/day, 17.098 hours/ns, 16.246 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.765 | 60.765 | 60.765 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078399 | 0.078399 | 0.078399 | 0.0 | 0.13 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.65981 | 0.65981 | 0.65981 | 0.0 | 1.07 Other | | 0.0482 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844744556098, Press = 16.6047373811882 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36370.036 -36370.036 -36686.723 -36686.723 306.28795 306.28795 161067.42 161067.42 -672.5102 -672.5102 7000 -36377.126 -36377.126 -36707.151 -36707.151 319.18814 319.18814 160940.1 160940.1 183.58904 183.58904 Loop time of 63.0569 on 1 procs for 1000 steps with 8000 atoms Performance: 1.370 ns/day, 17.516 hours/ns, 15.859 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.157 | 62.157 | 62.157 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.19 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.7313 | 0.7313 | 0.7313 | 0.0 | 1.16 Other | | 0.0505 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109738944797, Press = 13.2504268150637 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36377.126 -36377.126 -36707.151 -36707.151 319.18814 319.18814 160940.1 160940.1 183.58904 183.58904 8000 -36368.835 -36368.835 -36689.498 -36689.498 310.13325 310.13325 160882.18 160882.18 422.21427 422.21427 Loop time of 61.1343 on 1 procs for 1000 steps with 8000 atoms Performance: 1.413 ns/day, 16.982 hours/ns, 16.357 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.323 | 60.323 | 60.323 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058265 | 0.058265 | 0.058265 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.70229 | 0.70229 | 0.70229 | 0.0 | 1.15 Other | | 0.05115 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.083134806471, Press = 5.91886217645944 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36368.835 -36368.835 -36689.498 -36689.498 310.13325 310.13325 160882.18 160882.18 422.21427 422.21427 9000 -36378.067 -36378.067 -36706.227 -36706.227 317.38417 317.38417 160840.34 160840.34 807.24431 807.24431 Loop time of 61.6774 on 1 procs for 1000 steps with 8000 atoms Performance: 1.401 ns/day, 17.133 hours/ns, 16.213 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.884 | 60.884 | 60.884 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.24 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.53362 | 0.53362 | 0.53362 | 0.0 | 0.87 Other | | 0.111 | | | 0.18 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079881214803, Press = -0.701818006580685 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36378.067 -36378.067 -36706.227 -36706.227 317.38417 317.38417 160840.34 160840.34 807.24431 807.24431 10000 -36371.891 -36371.891 -36701.597 -36701.597 318.87944 318.87944 160970.17 160970.17 -46.004642 -46.004642 Loop time of 59.9994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.440 ns/day, 16.666 hours/ns, 16.667 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.202 | 59.202 | 59.202 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038341 | 0.038341 | 0.038341 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.68815 | 0.68815 | 0.68815 | 0.0 | 1.15 Other | | 0.07075 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.139884269435, Press = -5.5752215089347 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36371.891 -36371.891 -36701.597 -36701.597 318.87944 318.87944 160970.17 160970.17 -46.004642 -46.004642 11000 -36384.12 -36384.12 -36701.835 -36701.835 307.28205 307.28205 161076.97 161076.97 -710.33503 -710.33503 Loop time of 59.7729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.445 ns/day, 16.604 hours/ns, 16.730 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.134 | 59.134 | 59.134 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.52974 | 0.52974 | 0.52974 | 0.0 | 0.89 Other | | 0.07062 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.09798278362, Press = -0.726784073427154 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36384.12 -36384.12 -36701.835 -36701.835 307.28205 307.28205 161076.97 161076.97 -710.33503 -710.33503 12000 -36374.012 -36374.012 -36697.908 -36697.908 313.26085 313.26085 161066.12 161066.12 -623.72948 -623.72948 Loop time of 58.8529 on 1 procs for 1000 steps with 8000 atoms Performance: 1.468 ns/day, 16.348 hours/ns, 16.992 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.186 | 58.186 | 58.186 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098305 | 0.098305 | 0.098305 | 0.0 | 0.17 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.45539 | 0.45539 | 0.45539 | 0.0 | 0.77 Other | | 0.1126 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.014604187287, Press = 1.4464567146969 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36374.012 -36374.012 -36697.908 -36697.908 313.26085 313.26085 161066.12 161066.12 -623.72948 -623.72948 13000 -36368.157 -36368.157 -36693.867 -36693.867 315.01377 315.01377 160970.24 160970.24 22.60021 22.60021 Loop time of 60.0409 on 1 procs for 1000 steps with 8000 atoms Performance: 1.439 ns/day, 16.678 hours/ns, 16.655 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.325 | 59.325 | 59.325 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078547 | 0.078547 | 0.078547 | 0.0 | 0.13 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.60684 | 0.60684 | 0.60684 | 0.0 | 1.01 Other | | 0.03083 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.053335484794, Press = 2.20578485560818 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36368.157 -36368.157 -36693.867 -36693.867 315.01377 315.01377 160970.24 160970.24 22.60021 22.60021 14000 -36372.25 -36372.25 -36697.764 -36697.764 314.82459 314.82459 160886.92 160886.92 507.46354 507.46354 Loop time of 58.8841 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.357 hours/ns, 16.983 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.107 | 58.107 | 58.107 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.07 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.66819 | 0.66819 | 0.66819 | 0.0 | 1.13 Other | | 0.0705 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.995588771744, Press = 1.42476348582248 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36372.25 -36372.25 -36697.764 -36697.764 314.82459 314.82459 160886.92 160886.92 507.46354 507.46354 15000 -36368.834 -36368.834 -36692.929 -36692.929 313.45326 313.45326 160892.8 160892.8 545.02903 545.02903 Loop time of 58.9106 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.364 hours/ns, 16.975 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.217 | 58.217 | 58.217 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 0.10 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.58505 | 0.58505 | 0.58505 | 0.0 | 0.99 Other | | 0.05045 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929166484367, Press = 0.142643041233053 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36368.834 -36368.834 -36692.929 -36692.929 313.45326 313.45326 160892.8 160892.8 545.02903 545.02903 16000 -36381.058 -36381.058 -36703.727 -36703.727 312.07321 312.07321 160912.2 160912.2 332.70192 332.70192 Loop time of 58.916 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.366 hours/ns, 16.973 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.121 | 58.121 | 58.121 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.17 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.62438 | 0.62438 | 0.62438 | 0.0 | 0.97 Other | | 0.07191 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.268387333917, Press = 2.53480466682346 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36413.648 -36413.648 -36717.147 -36717.147 293.53255 293.53255 160866.72 160866.72 294.37901 294.37901 17000 -36421.036 -36421.036 -36718.791 -36718.791 287.97797 287.97797 160861.39 160861.39 232.95437 232.95437 Loop time of 58.947 on 1 procs for 1000 steps with 8000 atoms Performance: 1.466 ns/day, 16.374 hours/ns, 16.964 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.266 | 58.266 | 58.266 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078752 | 0.078752 | 0.078752 | 0.0 | 0.13 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.55136 | 0.55136 | 0.55136 | 0.0 | 0.94 Other | | 0.05036 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.29850570294, Press = 2.99997389508832 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36421.036 -36421.036 -36718.791 -36718.791 287.97797 287.97797 160861.39 160861.39 232.95437 232.95437 18000 -36413.815 -36413.815 -36719.268 -36719.268 295.42319 295.42319 160936.05 160936.05 -152.82597 -152.82597 Loop time of 59.372 on 1 procs for 1000 steps with 8000 atoms Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.735 | 58.735 | 58.735 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059038 | 0.059038 | 0.059038 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.48726 | 0.48726 | 0.48726 | 0.0 | 0.82 Other | | 0.09071 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.243306891063, Press = 2.37445333733018 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36413.815 -36413.815 -36719.268 -36719.268 295.42319 295.42319 160936.05 160936.05 -152.82597 -152.82597 19000 -36422.947 -36422.947 -36723.887 -36723.887 291.05813 291.05813 160939.86 160939.86 -199.62832 -199.62832 Loop time of 56.6121 on 1 procs for 1000 steps with 8000 atoms Performance: 1.526 ns/day, 15.726 hours/ns, 17.664 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.908 | 55.908 | 55.908 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084922 | 0.084922 | 0.084922 | 0.0 | 0.15 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.56892 | 0.56892 | 0.56892 | 0.0 | 1.00 Other | | 0.05054 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130836426608, Press = 1.54972395172502 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36422.947 -36422.947 -36723.887 -36723.887 291.05813 291.05813 160939.86 160939.86 -199.62832 -199.62832 20000 -36418.426 -36418.426 -36715.807 -36715.807 287.61581 287.61581 160935.17 160935.17 -176.50381 -176.50381 Loop time of 59.0467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.402 hours/ns, 16.936 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.35 | 58.35 | 58.35 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058884 | 0.058884 | 0.058884 | 0.0 | 0.10 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.58697 | 0.58697 | 0.58697 | 0.0 | 0.99 Other | | 0.05048 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134400363018, Press = 0.98277590716808 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36418.426 -36418.426 -36715.807 -36715.807 287.61581 287.61581 160935.17 160935.17 -176.50381 -176.50381 21000 -36414.504 -36414.504 -36720.231 -36720.231 295.68709 295.68709 160966.52 160966.52 -390.97278 -390.97278 Loop time of 53.2688 on 1 procs for 1000 steps with 8000 atoms Performance: 1.622 ns/day, 14.797 hours/ns, 18.773 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.596 | 52.596 | 52.596 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 0.07 Output | 6.28e-05 | 6.28e-05 | 6.28e-05 | 0.0 | 0.00 Modify | 0.58398 | 0.58398 | 0.58398 | 0.0 | 1.10 Other | | 0.05036 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064273751393, Press = 0.770717631236352 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36414.504 -36414.504 -36720.231 -36720.231 295.68709 295.68709 160966.52 160966.52 -390.97278 -390.97278 22000 -36415.708 -36415.708 -36718.893 -36718.893 293.22888 293.22888 160997.71 160997.71 -518.3724 -518.3724 Loop time of 55.8596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.517 hours/ns, 17.902 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.112 | 55.112 | 55.112 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099786 | 0.099786 | 0.099786 | 0.0 | 0.18 Output | 5.57e-05 | 5.57e-05 | 5.57e-05 | 0.0 | 0.00 Modify | 0.61649 | 0.61649 | 0.61649 | 0.0 | 1.10 Other | | 0.03089 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033317771916, Press = 0.355365505979707 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36415.708 -36415.708 -36718.893 -36718.893 293.22888 293.22888 160997.71 160997.71 -518.3724 -518.3724 23000 -36420.793 -36420.793 -36724.419 -36724.419 293.65541 293.65541 161047.75 161047.75 -838.6939 -838.6939 Loop time of 51.1878 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.219 hours/ns, 19.536 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.464 | 50.464 | 50.464 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075624 | 0.075624 | 0.075624 | 0.0 | 0.15 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.59706 | 0.59706 | 0.59706 | 0.0 | 1.17 Other | | 0.05091 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062933324472, Press = -0.324333789521489 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36420.793 -36420.793 -36724.419 -36724.419 293.65541 293.65541 161047.75 161047.75 -838.6939 -838.6939 24000 -36414.255 -36414.255 -36719.213 -36719.213 294.94364 294.94364 161041.64 161041.64 -817.91044 -817.91044 Loop time of 52.8576 on 1 procs for 1000 steps with 8000 atoms Performance: 1.635 ns/day, 14.683 hours/ns, 18.919 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.205 | 52.205 | 52.205 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.23 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.47988 | 0.47988 | 0.47988 | 0.0 | 0.91 Other | | 0.05061 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.047287214499, Press = -0.62259314797902 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36414.255 -36414.255 -36719.213 -36719.213 294.94364 294.94364 161041.64 161041.64 -817.91044 -817.91044 25000 -36416.593 -36416.593 -36717.679 -36717.679 291.19934 291.19934 160972.37 160972.37 -409.56373 -409.56373 Loop time of 47.1091 on 1 procs for 1000 steps with 8000 atoms Performance: 1.834 ns/day, 13.086 hours/ns, 21.227 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.579 | 46.579 | 46.579 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055019 | 0.055019 | 0.055019 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.42387 | 0.42387 | 0.42387 | 0.0 | 0.90 Other | | 0.05103 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0llNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073720745075, Press = -0.34887261071429 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36328.703 -36328.703 -36676.6 -36676.6 336.47349 336.47349 160948.35 160948.35 536.90744 536.90744 26000 -36333.177 -36333.177 -36675.788 -36675.788 331.36094 331.36094 161109.13 161109.13 -418.80443 -418.80443 Loop time of 49.2412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.755 ns/day, 13.678 hours/ns, 20.308 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.577 | 48.577 | 48.577 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038385 | 0.038385 | 0.038385 | 0.0 | 0.08 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.55541 | 0.55541 | 0.55541 | 0.0 | 1.13 Other | | 0.07049 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146365443195, Press = 1.06507054863667 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36333.177 -36333.177 -36675.788 -36675.788 331.36094 331.36094 161109.13 161109.13 -418.80443 -418.80443 27000 -36326.082 -36326.082 -36673.852 -36673.852 336.35013 336.35013 161026.54 161026.54 129.93572 129.93572 Loop time of 45.9462 on 1 procs for 1000 steps with 8000 atoms Performance: 1.880 ns/day, 12.763 hours/ns, 21.765 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.296 | 45.296 | 45.296 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057887 | 0.057887 | 0.057887 | 0.0 | 0.13 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.54218 | 0.54218 | 0.54218 | 0.0 | 1.18 Other | | 0.05046 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.191721531584, Press = 1.08749667272544 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36326.082 -36326.082 -36673.852 -36673.852 336.35013 336.35013 161026.54 161026.54 129.93572 129.93572 28000 -36336.12 -36336.12 -36675.895 -36675.895 328.61715 328.61715 161018.86 161018.86 32.884657 32.884657 Loop time of 49.3358 on 1 procs for 1000 steps with 8000 atoms Performance: 1.751 ns/day, 13.704 hours/ns, 20.269 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.727 | 48.727 | 48.727 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057917 | 0.057917 | 0.057917 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.52007 | 0.52007 | 0.52007 | 0.0 | 1.05 Other | | 0.03073 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146496182213, Press = 0.58165837508004 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36336.12 -36336.12 -36675.895 -36675.895 328.61715 328.61715 161018.86 161018.86 32.884657 32.884657 29000 -36333.557 -36333.557 -36677.654 -36677.654 332.79771 332.79771 161084.38 161084.38 -291.09663 -291.09663 Loop time of 55.503 on 1 procs for 1000 steps with 8000 atoms Performance: 1.557 ns/day, 15.418 hours/ns, 18.017 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.789 | 54.789 | 54.789 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057674 | 0.057674 | 0.057674 | 0.0 | 0.10 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.62623 | 0.62623 | 0.62623 | 0.0 | 1.13 Other | | 0.03041 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117081497046, Press = 0.885624765989601 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36333.557 -36333.557 -36677.654 -36677.654 332.79771 332.79771 161084.38 161084.38 -291.09663 -291.09663 30000 -36332.509 -36332.509 -36678.594 -36678.594 334.72039 334.72039 161018.91 161018.91 56.596979 56.596979 Loop time of 44.1182 on 1 procs for 1000 steps with 8000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.666 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.513 | 43.513 | 43.513 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.13 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.49703 | 0.49703 | 0.49703 | 0.0 | 1.13 Other | | 0.05045 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.06289117222, Press = 1.25705313868156 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36332.509 -36332.509 -36678.594 -36678.594 334.72039 334.72039 161018.91 161018.91 56.596979 56.596979 31000 -36339.012 -36339.012 -36675.576 -36675.576 325.51212 325.51212 160951.06 160951.06 527.49487 527.49487 Loop time of 54.6346 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.176 hours/ns, 18.303 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.957 | 53.957 | 53.957 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042019 | 0.042019 | 0.042019 | 0.0 | 0.08 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.58524 | 0.58524 | 0.58524 | 0.0 | 1.07 Other | | 0.05049 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998.0 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 27.999750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.049440889225, Press = 0.486997778508339 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36339.012 -36339.012 -36675.576 -36675.576 325.51212 325.51212 160951.06 160951.06 527.49487 527.49487 32000 -36329.371 -36329.371 -36677.88 -36677.88 337.06436 337.06436 161169.46 161169.46 -752.72471 -752.72471 Loop time of 47.4793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.820 ns/day, 13.189 hours/ns, 21.062 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.926 | 46.926 | 46.926 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037805 | 0.037805 | 0.037805 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.48466 | 0.48466 | 0.48466 | 0.0 | 1.02 Other | | 0.03112 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0istogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.921861891134, Press = 0.492043691607497 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36371.844 -36371.844 -36695.996 -36695.996 313.50731 313.50731 161090.57 161090.57 -681.35577 -681.35577 33000 -36370.788 -36370.788 -36697.625 -36697.625 316.10521 316.10521 161022.14 161022.14 -236.50275 -236.50275 Loop time of 51.6953 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.04 | 51.04 | 51.04 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03771 | 0.03771 | 0.03771 | 0.0 | 0.07 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.54731 | 0.54731 | 0.54731 | 0.0 | 1.06 Other | | 0.0706 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925205676686, Press = 0.667887487940957 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36370.788 -36370.788 -36697.625 -36697.625 316.10521 316.10521 161022.14 161022.14 -236.50275 -236.50275 34000 -36376.639 -36376.639 -36698.229 -36698.229 311.03015 311.03015 160927.04 160927.04 241.35277 241.35277 Loop time of 43.7507 on 1 procs for 1000 steps with 8000 atoms Performance: 1.975 ns/day, 12.153 hours/ns, 22.857 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.269 | 43.269 | 43.269 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.41377 | 0.41377 | 0.41377 | 0.0 | 0.95 Other | | 0.03037 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937660009642, Press = 0.58870049765439 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36376.639 -36376.639 -36698.229 -36698.229 311.03015 311.03015 160927.04 160927.04 241.35277 241.35277 35000 -36370.589 -36370.589 -36695.475 -36695.475 314.21792 314.21792 160853.48 160853.48 682.73162 682.73162 Loop time of 42.4988 on 1 procs for 1000 steps with 8000 atoms Performance: 2.033 ns/day, 11.805 hours/ns, 23.530 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.946 | 41.946 | 41.946 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036782 | 0.036782 | 0.036782 | 0.0 | 0.09 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.48559 | 0.48559 | 0.48559 | 0.0 | 1.14 Other | | 0.03014 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943308037323, Press = 0.214261496028099 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36370.589 -36370.589 -36695.475 -36695.475 314.21792 314.21792 160853.48 160853.48 682.73162 682.73162 36000 -36379.959 -36379.959 -36695.746 -36695.746 305.41717 305.41717 160900.7 160900.7 352.86788 352.86788 Loop time of 43.4611 on 1 procs for 1000 steps with 8000 atoms Performance: 1.988 ns/day, 12.073 hours/ns, 23.009 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.939 | 42.939 | 42.939 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037014 | 0.037014 | 0.037014 | 0.0 | 0.09 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.45527 | 0.45527 | 0.45527 | 0.0 | 1.05 Other | | 0.03028 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.951646864148, Press = -0.583860668443416 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36379.959 -36379.959 -36695.746 -36695.746 305.41717 305.41717 160900.7 160900.7 352.86788 352.86788 37000 -36368.824 -36368.824 -36694.228 -36694.228 314.71866 314.71866 161082.1 161082.1 -576.9123 -576.9123 Loop time of 42.9533 on 1 procs for 1000 steps with 8000 atoms Performance: 2.011 ns/day, 11.931 hours/ns, 23.281 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.359 | 42.359 | 42.359 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041788 | 0.041788 | 0.041788 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.52173 | 0.52173 | 0.52173 | 0.0 | 1.21 Other | | 0.03051 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94130237889, Press = -0.749962769722492 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36368.824 -36368.824 -36694.228 -36694.228 314.71866 314.71866 161082.1 161082.1 -576.9123 -576.9123 38000 -36376.253 -36376.253 -36698.548 -36698.548 311.71142 311.71142 161036.9 161036.9 -462.65347 -462.65347 Loop time of 42.7401 on 1 procs for 1000 steps with 8000 atoms Performance: 2.022 ns/day, 11.872 hours/ns, 23.397 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.117 | 42.117 | 42.117 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.5358 | 0.5358 | 0.5358 | 0.0 | 1.25 Other | | 0.05039 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.977629496996, Press = 0.217104455453154 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36376.253 -36376.253 -36698.548 -36698.548 311.71142 311.71142 161036.9 161036.9 -462.65347 -462.65347 39000 -36366.755 -36366.755 -36691.992 -36691.992 314.5575 314.5575 161000.42 161000.42 -90.93027 -90.93027 Loop time of 40.6737 on 1 procs for 1000 steps with 8000 atoms Performance: 2.124 ns/day, 11.298 hours/ns, 24.586 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.049 | 40.049 | 40.049 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.09 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.53693 | 0.53693 | 0.53693 | 0.0 | 1.32 Other | | 0.0504 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.010331676376, Press = 0.436865701562445 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36366.755 -36366.755 -36691.992 -36691.992 314.5575 314.5575 161000.42 161000.42 -90.93027 -90.93027 40000 -36369.295 -36369.295 -36694.56 -36694.56 314.5837 314.5837 160963 160963 57.509774 57.509774 Loop time of 38.9168 on 1 procs for 1000 steps with 8000 atoms Performance: 2.220 ns/day, 10.810 hours/ns, 25.696 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.385 | 38.385 | 38.385 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03723 | 0.03723 | 0.03723 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.44425 | 0.44425 | 0.44425 | 0.0 | 1.14 Other | | 0.0505 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.009634685281, Press = 0.364652992842445 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36369.295 -36369.295 -36694.56 -36694.56 314.5837 314.5837 160963 160963 57.509774 57.509774 41000 -36378.002 -36378.002 -36700.958 -36700.958 312.35036 312.35036 160878.88 160878.88 467.69403 467.69403 Loop time of 38.4711 on 1 procs for 1000 steps with 8000 atoms Performance: 2.246 ns/day, 10.686 hours/ns, 25.994 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.04 | 38.04 | 38.04 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037082 | 0.037082 | 0.037082 | 0.0 | 0.10 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.36347 | 0.36347 | 0.36347 | 0.0 | 0.94 Other | | 0.0303 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033022689652, Press = 0.272199946810836 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36378.002 -36378.002 -36700.958 -36700.958 312.35036 312.35036 160878.88 160878.88 467.69403 467.69403 42000 -36370.739 -36370.739 -36695.236 -36695.236 313.84207 313.84207 160873.71 160873.71 547.53239 547.53239 Loop time of 37.4482 on 1 procs for 1000 steps with 8000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.704 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.994 | 36.994 | 36.994 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 0.15 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.36635 | 0.36635 | 0.36635 | 0.0 | 0.98 Other | | 0.03043 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 160970.880374903 LAMMPS calculation completed